Ba4LaSi3AsS13

Alexandria ALEX

Alex-ID: agm010541271 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ba4LaSi3AsS13

Alex-ID

agm010541271

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

2,360.25

Å³

晶胞参数 a

12.0957

晶胞参数 b

12.6980

晶胞参数 c

15.7932

α 角

76.66

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba4LaSi3AsS13

16.00 · 18.2%

4.00 · 4.5%

12.00 · 13.6%

4.00 · 4.5%

52.00 · 59.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8050

eV/atom

校正后总能量

-507.6178

原始总能量

-473.1179

电子结构

间接带隙

1.8731

直接带隙

1.8731

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D4E13_1_spg14

分解产物

Ba4LaSi3AsS13

计算时间

2024-09-04 07:13:17.177188

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010541271).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010541271
data_agm010541271
_cell_length_a     12.09566
_cell_length_b     12.69797
_cell_length_c     15.79317
_cell_angle_alpha  76.66269
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2360.25486
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.31802 0.84561 0.36974 1.00000
  Ba2 Ba 0.67308 0.54946 0.05335 1.00000
  Ba3 Ba 0.82692 0.04946 0.05335 1.00000
  Ba4 Ba 0.33279 0.76563 0.73160 1.00000
  Ba5 Ba 0.17308 0.95054 0.94665 1.00000
  Ba6 Ba 0.81802 0.65439 0.63026 1.00000
  Ba7 Ba 0.16721 0.26563 0.73160 1.00000
  Ba8 Ba 0.82626 0.35477 0.84123 1.00000
  Ba9 Ba 0.67374 0.85477 0.84123 1.00000
  Ba10 Ba 0.32626 0.14523 0.15877 1.00000
  Ba11 Ba 0.32692 0.45054 0.94665 1.00000
  Ba12 Ba 0.18198 0.34561 0.36974 1.00000
  Ba13 Ba 0.68198 0.15439 0.63026 1.00000
  Ba14 Ba 0.66721 0.23437 0.26840 1.00000
  Ba15 Ba 0.83279 0.73437 0.26840 1.00000
  Ba16 Ba 0.17374 0.64523 0.15877 1.00000
  La1 La 0.51955 0.55259 0.35345 1.00000
  La2 La 0.98045 0.05259 0.35345 1.00000
  La3 La 0.48045 0.44741 0.64655 1.00000
  La4 La 0.01955 0.94741 0.64655 1.00000
  Si1 Si 0.37885 0.07498 0.67264 1.00000
  Si2 Si 0.22477 0.06113 0.48962 1.00000
  Si3 Si 0.59105 0.57565 0.81700 1.00000
  Si4 Si 0.87885 0.42502 0.32736 1.00000
  Si5 Si 0.72477 0.43887 0.51038 1.00000
  Si6 Si 0.09105 0.92435 0.18300 1.00000
  Si7 Si 0.40895 0.42435 0.18300 1.00000
  Si8 Si 0.90895 0.07565 0.81700 1.00000
  Si9 Si 0.27523 0.56113 0.48962 1.00000
  Si10 Si 0.77523 0.93887 0.51038 1.00000
  Si11 Si 0.62115 0.92502 0.32736 1.00000
  Si12 Si 0.12115 0.57498 0.67264 1.00000
  As1 As 0.97642 0.37836 0.07494 1.00000
  As2 As 0.52358 0.87836 0.07494 1.00000
  As3 As 0.47642 0.12164 0.92506 1.00000
  As4 As 0.02358 0.62164 0.92506 1.00000
  S1 S 0.50298 0.95778 0.68336 1.00000
  S2 S 0.49368 0.65223 0.89954 1.00000
  S3 S 0.94006 0.15352 0.68554 1.00000
  S4 S 0.05093 0.43810 0.92725 1.00000
  S5 S 0.63961 0.85484 0.46762 1.00000
  S6 S 0.05994 0.84648 0.31446 1.00000
  S7 S 0.22683 0.01239 0.73687 1.00000
  S8 S 0.77651 0.90689 0.64993 1.00000
  S9 S 0.05010 0.09204 0.16335 1.00000
  S10 S 0.55093 0.06190 0.07275 1.00000
  S11 S 0.86039 0.35484 0.46762 1.00000
  S12 S 0.44006 0.34648 0.31446 1.00000
  S13 S 0.80509 0.32077 0.05085 1.00000
  S14 S 0.72349 0.40689 0.64993 1.00000
  S15 S 0.93580 0.29273 0.27528 1.00000
  S16 S 0.30509 0.17923 0.94915 1.00000
  S17 S 0.43580 0.20727 0.72472 1.00000
  S18 S 0.27317 0.51239 0.73687 1.00000
  S19 S 0.50632 0.34777 0.10046 1.00000
  S20 S 0.99702 0.45778 0.68336 1.00000
  S21 S 0.69491 0.82077 0.05085 1.00000
  S22 S 0.00298 0.54222 0.31664 1.00000
  S23 S 0.36039 0.14516 0.53238 1.00000
  S24 S 0.23889 0.39970 0.15307 1.00000
  S25 S 0.72683 0.48761 0.26313 1.00000
  S26 S 0.19491 0.67923 0.94915 1.00000
  S27 S 0.22349 0.09311 0.35007 1.00000
  S28 S 0.42889 0.63530 0.50791 1.00000
  S29 S 0.99368 0.84777 0.10046 1.00000
  S30 S 0.07111 0.13530 0.50791 1.00000
  S31 S 0.26111 0.89970 0.15307 1.00000
  S32 S 0.55994 0.65352 0.68554 1.00000
  S33 S 0.55010 0.40796 0.83665 1.00000
  S34 S 0.44907 0.93810 0.92725 1.00000
  S35 S 0.21935 0.89488 0.54673 1.00000
  S36 S 0.77317 0.98761 0.26313 1.00000
  S37 S 0.28065 0.39488 0.54673 1.00000
  S38 S 0.94990 0.90796 0.83665 1.00000
  S39 S 0.57111 0.36470 0.49209 1.00000
  S40 S 0.27651 0.59311 0.35007 1.00000
  S41 S 0.00632 0.15223 0.89954 1.00000
  S42 S 0.71935 0.60512 0.45327 1.00000
  S43 S 0.92889 0.86470 0.49209 1.00000
  S44 S 0.94907 0.56190 0.07275 1.00000
  S45 S 0.06420 0.70727 0.72472 1.00000
  S46 S 0.49702 0.04222 0.31664 1.00000
  S47 S 0.44990 0.59204 0.16335 1.00000
  S48 S 0.78065 0.10512 0.45327 1.00000
  S49 S 0.76111 0.60030 0.84693 1.00000
  S50 S 0.56420 0.79273 0.27528 1.00000
  S51 S 0.73889 0.10030 0.84693 1.00000
  S52 S 0.13961 0.64516 0.53238 1.00000

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